To appear in Neural Computation.

Many real world patterns have a hierarchical underlying structure in which simple features have a higher order structure among themselves. Because these relationships are often statistical in nature, it is natural to view the process of discovering such structures as a statistical inference problem in which a hierarchical model is fit to data. Hierarchical statistical structure can be conveniently represented with Bayesian belief networks (Pearl, 1988; Lauritzen and Spiegelhalter, 1988; Neal, 1992). These 530 M. S. Lewicki and T. 1. Sejnowski models are powerful, because they can capture complex statistical relationships among the data variables, and also mathematically convenient, because they allow efficient computation of the joint probability for any given set of model parameters.

We develop a recursive node-elimination formalism for efficiently approximating large probabilistic networks. No constraints are set on the network topologies. Yet the formalism can be straightforwardly integrated with exact methods whenever they are/become applicable. The approximations we use are controlled: they maintain consistently upper and lower bounds on the desired quantities at all times. We show that Boltzmann machines, sigmoid belief networks, or any combination (i.e., chain graphs) can be handled within the same framework.

In most treatments of the regression problem it is assumed that the distribution of target data can be described by a deterministic function of the inputs, together with additive Gaussian noise having constant variance. The use of maximum likelihood to train such models then corresponds to the minimization of a sum-of-squares error function. In many applications a more realistic model would allow the noise variance itself to depend on the input variables. However, the use of maximum likelihood to train such models would give highly biased results. In this paper we show how a Bayesian treatment can allow for an input-dependent variance while overcoming the bias of maximum likelihood.

The full Bayesian method for applying neural networks to a prediction problem is to set up the prior/hyperprior structure for the net and then perform the necessary integrals. However, these integrals are not tractable analytically, and Markov Chain Monte Carlo (MCMC) methods are slow, especially if the parameter space is high-dimensional. Using Gaussian processes we can approximate the weight space integral analytically, so that only a small number of hyperparameters need be integrated over by MCMC methods. We have applied this idea to classification problems, obtaining excellent results on the real-world problems investigated so far. 1 INTRODUCTION To make predictions based on a set of training data, fundamentally we need to combine our prior beliefs about possible predictive functions with the data at hand. In the Bayesian approach to neural networks a prior on the weights in the net induces a prior distribution over functions.

Neural Computing Research Group Aston University, Birmingham, B4 7ET, U.K. http://www.ncrg.aston.ac.uk/ Abstract The techniques of Bayesian inference have been applied with great success to many problems in neural computing including evaluation of regression functions, determination of error bars on predictions, and the treatment of hyper-parameters. However, the problem of model comparison is a much more challenging one for which current techniques have significant limitations. In this paper we show how an extended form of Markov chain Monte Carlo, called chaining, is able to provide effective estimates of the relative probabilities of different models. We present results from the robot arm problem and compare them with the corresponding results obtained using the standard Gaussian approximation framework. Initially this is chosen to be some prior distribution p(wIM), which can be combined with a likelihood function p( Dlw, M) using Bayes' theorem to give a posterior distribution p(wID, M) in the form (ID M) p(Dlw,M)p(wIM) (1) p w, p(DIM) where D is the data set. Predictions of the model are obtained by performing integrations weighted by the posterior distribution.

For neural networks with a wide class of weight-priors, it can be shown that in the limit of an infinite number of hidden units the prior over functions tends to a Gaussian process. In this paper analytic forms are derived for the covariance function of the Gaussian processes corresponding to networks with sigmoidal and Gaussian hidden units. This allows predictions to be made efficiently using networks with an infinite number of hidden units, and shows that, somewhat paradoxically, it may be easier to compute with infinite networks than finite ones. 1 Introduction To someone training a neural network by maximizing the likelihood of a finite amount of data it makes no sense to use a network with an infinite number of hidden units; the network will "overfit" the data and so will be expected to generalize poorly. However, the idea of selecting the network size depending on the amount of training data makes little sense to a Bayesian; a model should be chosen that reflects the understanding of the problem, and then application of Bayes' theorem allows inference to be carried out (at least in theory) after the data is observed. In the Bayesian treatment of neural networks, a question immediately arises as to how many hidden units are believed to be appropriate for a task. Neal (1996) has argued compellingly that for real-world problems, there is no reason to believe that neural network models should be limited to nets containing only a "small" number of hidden units. He has shown that it is sensible to consider a limit where the number of hidden units in a net tends to infinity, and that good predictions can be obtained from such models using the Bayesian machinery. He has also shown that for fixed hyperparameters, a large class of neural network models will converge to a Gaussian process prior over functions in the limit of an infinite number of hidden units.

The Support Vector (SV) method was recently proposed for estimating regressions, constructing multidimensional splines, and solving linear operator equations [Vapnik, 1995]. In this presentation we report results of applying the SV method to these problems.

We follow a similar approach to (Zhu & Rohwer, to appear 1996) in using a Gaussian process to define a prior over the space of functions, so that the expected generalisation cost under the posterior can be determined. The optimal model is defined in terms of the restriction of this posterior to the subspace defined by the model. The optimum is easily determined for linear models over a set of basis functions. We go on to compute the generalisation cost (with an error bar) for all models of this class, which we demonstrate to include the RAMnets.

In the Bayes approach to statistical inference [Berger, 1985] one assumes that the prior uncertainty about parameters of an unknown data generating mechanism can be encoded in a probability distribution, the so called prior. Using the prior and the likelihood of the data given the parameters, the posterior distribution of the parameters can be derived from Bayes rule. From this posterior, various estimates for functions ofthe parameter, like predictions about unseen data, can be calculated. However, in general, those predictions cannot be realised by specific parameter values, but only by an ensemble average over parameters according to the posterior probability. Hence, exact implementations of Bayes method for neural networks require averages over network parameters which in general can be performed by time consuming 226 M. Opper and O. Winther Monte Carlo procedures.